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ID: ALA2046487
Max Phase: Preclinical
Molecular Formula: C29H21Cl2N3O2
Molecular Weight: 514.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3cccc(Cl)c3)c(=O)c2c1)c1ccccc1Cl
Standard InChI: InChI=1S/C29H21Cl2N3O2/c30-21-10-6-9-20(15-21)18-34-27(16-19-7-2-1-3-8-19)33-26-14-13-22(17-24(26)29(34)36)32-28(35)23-11-4-5-12-25(23)31/h1-15,17H,16,18H2,(H,32,35)
Standard InChI Key: DTRMQKXKFWVLGS-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Cyclooxygenase-2 13999 Activities
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Prostaglandin E synthase 3082 Activities
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Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Prostaglandin E synthase 86 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 514.41 | Molecular Weight (Monoisotopic): 513.1011 | AlogP: 6.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.89 | CX LogP: 6.86 | CX LogD: 6.85 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -1.80 |
References
| 1. Rörsch F, Buscató E, Deckmann K, Schneider G, Schubert-Zsilavecz M, Geisslinger G, Proschak E, Grösch S.. (2012) Structure-activity relationship of nonacidic quinazolinone inhibitors of human microsomal prostaglandin synthase 1 (mPGES 1)., 55 (8): [PMID:22449023] [10.1021/jm201687d] |
Source
Source(1):